ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one

C12H20O2 — CID 143085245

IUPACethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one
SMILESC/C=C1/COCC(=O)/C1=C/CC.CC
InChIInChI=1S/C10H14O2.C2H6/c1-3-5-9-8(4-2)6-12-7-10(9)11;1-2/h4-5H,3,6-7H2,1-2H3;1-2H3/b8-4-,9-5+;
InChIKeyRICOYUVUCANDAQ-UZKJHERWSA-N
MW196.29 g/mol
LogP2.89
Rot. Bonds1

About ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one

ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one (PubChem CID 143085245) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one.

Molecular Properties

Compound Nameethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one
PubChem CID143085245
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one
SMILESC/C=C1/COCC(=O)/C1=C/CC.CC
InChIInChI=1S/C10H14O2.C2H6/c1-3-5-9-8(4-2)6-12-7-10(9)11;1-2/h4-5H,3,6-7H2,1-2H3;1-2H3/b8-4-,9-5+;
InChIKeyRICOYUVUCANDAQ-UZKJHERWSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3-propyl-2H-pyran-5-one
CID 11745027
6-methoxy-4-methyl-2H-chromene-5,8-dione
CID 13842690
2-Bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one
CID 67744989
2,6-Dibutoxy-4-methylcyclohexa-2,4-dien-1-one
CID 70485480
(2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one
CID 123563592
(E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione
CID 130323895
(4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one
CID 134462167
(6E,8E)-2-(cyclohexa-1,5-dien-1-ylmethoxy)deca-6,8-dien-5-one
CID 135213405
(2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one
CID 139322380
(4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane
CID 142276356
3-ethenyl-4-prop-1-en-2-yl-2H-pyran-5-one
CID 142279321
ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one
CID 142853963

Frequently Asked Questions

What is the IUPAC name of ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one?
The IUPAC name of ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one (CID 143085245) is ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one.
What is the SMILES notation for ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one?
The canonical SMILES for ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one is C/C=C1/COCC(=O)/C1=C/CC.CC.
What is the InChIKey of ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one?
The InChIKey is RICOYUVUCANDAQ-UZKJHERWSA-N. The full InChI is InChI=1S/C10H14O2.C2H6/c1-3-5-9-8(4-2)6-12-7-10(9)11;1-2/h4-5H,3,6-7H2,1-2H3;1-2H3/b8-4-,9-5+;.
What are the key properties of ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one?
ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one is sourced from PubChem (CID 143085245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).